2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide

C21H17ClF3N7O2S — CID 67094660

IUPAC2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nccc2NC(=O)CSc2nnnn2-c2c(Cl)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3N7O2S/c1-34-14-7-5-13(6-8-14)11-31-17(9-10-26-31)27-18(33)12-35-20-28-29-30-32(20)19-15(21(23,24)25)3-2-4-16(19)22/h2-10H,11-12H2,1H3,(H,27,33)
InChIKeySZBXDJNBCNJSAP-UHFFFAOYSA-N
MW523.93 g/mol
LogP4.32
Rot. Bonds8

About 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide

2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 67094660) has the molecular formula C21H17ClF3N7O2S and a molecular weight of 523.93 g/mol. Its IUPAC name is 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID67094660
Molecular FormulaC21H17ClF3N7O2S
Molecular Weight523.93 g/mol
Exact Mass523.08
IUPAC Name2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2nccc2NC(=O)CSc2nnnn2-c2c(Cl)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3N7O2S/c1-34-14-7-5-13(6-8-14)11-31-17(9-10-26-31)27-18(33)12-35-20-28-29-30-32(20)19-15(21(23,24)25)3-2-4-16(19)22/h2-10H,11-12H2,1H3,(H,27,33)
InChIKeySZBXDJNBCNJSAP-UHFFFAOYSA-N
XLogP4.32
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (CID 67094660) is 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is COc1ccc(Cn2nccc2NC(=O)CSc2nnnn2-c2c(Cl)cccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is SZBXDJNBCNJSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2S/c1-34-14-7-5-13(6-8-14)11-31-17(9-10-26-31)27-18(33)12-35-20-28-29-30-32(20)19-15(21(23,24)25)3-2-4-16(19)22/h2-10H,11-12H2,1H3,(H,27,33).
What are the key properties of 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 523.93 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 67094660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).